GENERAL INFO

Title: 000299851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2O6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1373.62165293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0835 -5.8740 -2.9460 6.6600

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1542 -158.9053 -173.4609 10.0952 -9.5498 9.2751

JOB |

Energies

Energy Value Units
SCF Done: -1373.62166232 Eh
Zero-point correction 0.419051 Eh
Thermal correction to Energy 0.446754 Eh
Thermal correction to Enthalpy 0.447698 Eh
Thermal correction to Gibbs Free Energy 0.355951 Eh
Sum of electronic and zero-point Energies -1373.202611 Eh
Sum of electronic and thermal Energies -1373.174908 Eh
Sum of electronic and thermal Enthalpies -1373.173964 Eh
Sum of electronic and thermal Free Energies -1373.265711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1474 6.0829 -2.4574 6.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7878 -156.6759 -175.5339 7.9987 10.6846 -7.3202

Report data Creative Commons License
This HTML file Creative Commons License